N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine

C12H17N3O3 — CID 113253043

IUPACN-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine
SMILESCC1(CNc2cccnc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C12H17N3O3/c1-12(4-7-18-8-5-12)9-14-10-3-2-6-13-11(10)15(16)17/h2-3,6,14H,4-5,7-9H2,1H3
InChIKeyWGSHGWTWZJTFQF-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.22
Rot. Bonds4

About N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine

N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine (PubChem CID 113253043) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine.

Molecular Properties

Compound NameN-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine
PubChem CID113253043
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine
SMILESCC1(CNc2cccnc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C12H17N3O3/c1-12(4-7-18-8-5-12)9-14-10-3-2-6-13-11(10)15(16)17/h2-3,6,14H,4-5,7-9H2,1H3
InChIKeyWGSHGWTWZJTFQF-UHFFFAOYSA-N
XLogP2.22
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine?
The IUPAC name of N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine (CID 113253043) is N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine.
What is the SMILES notation for N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine?
The canonical SMILES for N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine is CC1(CNc2cccnc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine?
The InChIKey is WGSHGWTWZJTFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(4-7-18-8-5-12)9-14-10-3-2-6-13-11(10)15(16)17/h2-3,6,14H,4-5,7-9H2,1H3.
What are the key properties of N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine?
N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine has a molecular weight of 251.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine is sourced from PubChem (CID 113253043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).